647091
  -OEChem-04242419413D

 33 35  0     0  0  0  0  0  0999 V2000
    5.3582    1.4437    0.0505 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -1.1212    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.9000   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.9051   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.3172   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -0.3019   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -1.2601   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.1861   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.1494   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.3047   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    1.1424   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346   -1.0629   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.6989   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -0.2257    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    0.2062    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    0.7002   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -0.9784    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972    0.8866    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -0.1504    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2968   -0.1141    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    1.1888    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.3180    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.3066   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.0594   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    1.2764   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -2.0018   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -1.2693   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -2.0602   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409    1.9573   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906   -0.5182    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3681    0.0246    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    2.0298    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9524   -2.3491    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647091

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
11
5
4
6
7
10
2
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.15
11 -0.15
12 0.16
13 0.71
14 -0.05
15 0.05
16 0.71
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.11
22 -0.01
23 0.15
24 0.15
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.55
6 -0.55
7 -0.62
8 0.12
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 14 17 19 21 rings
5 2 15 18 20 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0009DFB300000001

> <PUBCHEM_MMFF94_ENERGY>
53.4825

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260826038647979784
10050765 1 18122344566788008904
10299344 5 18343865519599018038
10319688 140 14619972404583560964
10968037 39 18408885140271885295
11089746 13 13984664767458297583
11315181 36 18272653450999901713
11524674 6 16343983632964728191
11638347 137 17095518475366366786
11719270 70 18341891875185509454
12091667 2 17312822667798475701
12166972 35 18408324406021383692
12236239 1 18410856546754894177
12516196 113 18272369776166693432
13073987 5 18338517430511465672
13288520 33 18410855465414912437
13533116 47 13757805776210639716
13685833 64 18411420613405139264
13899415 154 17418094338836716528
13968360 50 14273728547300938089
14123256 10 18410575084663078916
14170010 4 18410009966310868504
14251732 16 18410574002331320320
14251764 18 18411136947995055588
14251764 46 17060339625930230510
14461889 52 18335700576764714386
14849402 71 18201441444758293737
14856354 85 16056879161199506925
14933364 13 18413671309444033832
15716309 27 18344144791426349983
15849732 13 18409729577406476716
16120349 18 18410289254695610029
18006028 8 18060136544035915473
18335252 98 18411704292011757371
18681886 176 18339917208267805113
20281389 69 18333729118077381020
21150785 3 18186239541252149248
21267235 1 18411142432663017836
21315763 28 18409448064434514256
21521721 280 18059857298389577962
220451 1 15626500575385474557
22224240 67 16081087099769786778
22896161 15 18410575101842948101
23035841 295 18343864420309014275
23521765 1 18341895190356234854
23559900 14 18337949112371592841
335352 9 18410855494493181831
34797466 226 17417818361713679876
3545911 37 18411981360562479654
397830 11 15865215647971812064
4073 2 18041002899009372354
4325135 7 18410856563977000660
4340502 62 16950000327274979482
4463277 17 18411136935104885453
5758199 1 18408044000638554123
59682541 35 18410855503093679074
59755656 520 17749384897009022451
8209 1 18410573989446424940

> <PUBCHEM_SHAPE_MULTIPOLES>
424.05
22.32
1.57
0.6
2.07
0.05
0
-0.36
-0.78
-0.29
0
-0.05
0.02
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.386

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$